vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:35:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.473 0.241 0.488- 6 1.65 5 1.65 2 0.553 0.497 0.493- 6 1.64 8 1.64 3 0.286 0.363 0.642- 5 1.63 7 1.64 4 0.199 0.594 0.523- 18 0.98 7 1.67 5 0.327 0.226 0.563- 10 1.49 9 1.49 3 1.63 1 1.65 6 0.601 0.342 0.466- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.248 0.522 0.665- 13 1.48 14 1.50 3 1.64 4 1.67 8 0.559 0.653 0.441- 15 1.50 17 1.50 16 1.50 2 1.64 9 0.339 0.116 0.662- 5 1.49 10 0.225 0.197 0.460- 5 1.49 11 0.645 0.333 0.324- 6 1.49 12 0.709 0.311 0.564- 6 1.49 13 0.134 0.522 0.759- 7 1.48 14 0.369 0.596 0.714- 7 1.50 15 0.468 0.729 0.531- 8 1.50 16 0.514 0.667 0.298- 8 1.50 17 0.699 0.705 0.449- 8 1.50 18 0.263 0.660 0.488- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473070330 0.240520450 0.487621480 0.552914220 0.497072090 0.492804820 0.285552560 0.363045680 0.642492480 0.199363910 0.593728080 0.522878970 0.327068980 0.226472040 0.563439120 0.600799670 0.342288910 0.466118090 0.248136510 0.521614070 0.664928390 0.558908730 0.652638650 0.440521350 0.338984210 0.115640380 0.662382060 0.224795300 0.196651360 0.459872860 0.645339810 0.332627090 0.324273950 0.708887720 0.310980400 0.564299610 0.133625260 0.522082690 0.759404260 0.369153750 0.595825860 0.714451550 0.467593910 0.729042310 0.530997210 0.514109290 0.667077470 0.297897270 0.699279590 0.705145190 0.448918580 0.262502250 0.660065260 0.487756090 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47307033 0.24052045 0.48762148 0.55291422 0.49707209 0.49280482 0.28555256 0.36304568 0.64249248 0.19936391 0.59372808 0.52287897 0.32706898 0.22647204 0.56343912 0.60079967 0.34228891 0.46611809 0.24813651 0.52161407 0.66492839 0.55890873 0.65263865 0.44052135 0.33898421 0.11564038 0.66238206 0.22479530 0.19665136 0.45987286 0.64533981 0.33262709 0.32427395 0.70888772 0.31098040 0.56429961 0.13362526 0.52208269 0.75940426 0.36915375 0.59582586 0.71445155 0.46759391 0.72904231 0.53099721 0.51410929 0.66707747 0.29789727 0.69927959 0.70514519 0.44891858 0.26250225 0.66006526 0.48775609 position of ions in cartesian coordinates (Angst): 4.73070330 2.40520450 4.87621480 5.52914220 4.97072090 4.92804820 2.85552560 3.63045680 6.42492480 1.99363910 5.93728080 5.22878970 3.27068980 2.26472040 5.63439120 6.00799670 3.42288910 4.66118090 2.48136510 5.21614070 6.64928390 5.58908730 6.52638650 4.40521350 3.38984210 1.15640380 6.62382060 2.24795300 1.96651360 4.59872860 6.45339810 3.32627090 3.24273950 7.08887720 3.10980400 5.64299610 1.33625260 5.22082690 7.59404260 3.69153750 5.95825860 7.14451550 4.67593910 7.29042310 5.30997210 5.14109290 6.67077470 2.97897270 6.99279590 7.05145190 4.48918580 2.62502250 6.60065260 4.87756090 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3681069E+03 (-0.1429435E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2752.58740024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93783053 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00724669 eigenvalues EBANDS = -268.86535614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.10692254 eV energy without entropy = 368.11416923 energy(sigma->0) = 368.10933810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3649026E+03 (-0.3520455E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2752.58740024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93783053 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00508174 eigenvalues EBANDS = -633.78031007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20429704 eV energy without entropy = 3.19921530 energy(sigma->0) = 3.20260313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9863972E+02 (-0.9831051E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2752.58740024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93783053 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846479 eigenvalues EBANDS = -732.43341026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43542011 eV energy without entropy = -95.45388489 energy(sigma->0) = -95.44157504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4533039E+01 (-0.4522123E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2752.58740024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93783053 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02500763 eigenvalues EBANDS = -736.97299185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96845885 eV energy without entropy = -99.99346648 energy(sigma->0) = -99.97679472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9257485E-01 (-0.9252606E-01) number of electron 49.9999948 magnetization augmentation part 2.6650092 magnetization Broyden mixing: rms(total) = 0.22091E+01 rms(broyden)= 0.22080E+01 rms(prec ) = 0.27167E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2752.58740024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93783053 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02467797 eigenvalues EBANDS = -737.06523703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06103369 eV energy without entropy = -100.08571166 energy(sigma->0) = -100.06925968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8504293E+01 (-0.3077184E+01) number of electron 49.9999957 magnetization augmentation part 2.1052752 magnetization Broyden mixing: rms(total) = 0.11627E+01 rms(broyden)= 0.11623E+01 rms(prec ) = 0.12942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2854.62542500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63314407 PAW double counting = 3091.10724171 -3029.49928581 entropy T*S EENTRO = 0.02394310 eigenvalues EBANDS = -631.73578668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55674032 eV energy without entropy = -91.58068342 energy(sigma->0) = -91.56472135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7797984E+00 (-0.1832539E+00) number of electron 49.9999958 magnetization augmentation part 2.0174200 magnetization Broyden mixing: rms(total) = 0.48147E+00 rms(broyden)= 0.48140E+00 rms(prec ) = 0.58695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 1.1422 1.3698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2880.41502890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67733284 PAW double counting = 4693.54700377 -4632.04407371 entropy T*S EENTRO = 0.02249614 eigenvalues EBANDS = -607.10410038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77694195 eV energy without entropy = -90.79943809 energy(sigma->0) = -90.78444066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3700330E+00 (-0.5217641E-01) number of electron 49.9999958 magnetization augmentation part 2.0407462 magnetization Broyden mixing: rms(total) = 0.17084E+00 rms(broyden)= 0.17083E+00 rms(prec ) = 0.23206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2127 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2895.13880144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87314064 PAW double counting = 5384.99737336 -5323.49429241 entropy T*S EENTRO = 0.01976183 eigenvalues EBANDS = -593.20351923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40690897 eV energy without entropy = -90.42667080 energy(sigma->0) = -90.41349624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8818348E-01 (-0.1412287E-01) number of electron 49.9999958 magnetization augmentation part 2.0435380 magnetization Broyden mixing: rms(total) = 0.43677E-01 rms(broyden)= 0.43653E-01 rms(prec ) = 0.86623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 2.3449 1.1078 1.1078 1.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2911.40553099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90798670 PAW double counting = 5699.58801493 -5638.14404229 entropy T*S EENTRO = 0.01922996 eigenvalues EBANDS = -577.82381209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31872549 eV energy without entropy = -90.33795545 energy(sigma->0) = -90.32513548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.7131713E-02 (-0.4229535E-02) number of electron 49.9999958 magnetization augmentation part 2.0328587 magnetization Broyden mixing: rms(total) = 0.31114E-01 rms(broyden)= 0.31101E-01 rms(prec ) = 0.54812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.2464 2.2464 0.9165 1.1174 1.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2919.83532548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24929227 PAW double counting = 5727.25576020 -5665.82317192 entropy T*S EENTRO = 0.01982016 eigenvalues EBANDS = -569.71739730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31159378 eV energy without entropy = -90.33141394 energy(sigma->0) = -90.31820050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3130132E-02 (-0.7088890E-03) number of electron 49.9999958 magnetization augmentation part 2.0350119 magnetization Broyden mixing: rms(total) = 0.15470E-01 rms(broyden)= 0.15467E-01 rms(prec ) = 0.34960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 2.6459 1.9910 1.0668 1.0668 1.1829 1.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2921.31974195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22531875 PAW double counting = 5681.09843316 -5619.63507679 entropy T*S EENTRO = 0.02021388 eigenvalues EBANDS = -568.24329925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31472391 eV energy without entropy = -90.33493779 energy(sigma->0) = -90.32146187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2430659E-02 (-0.5265310E-03) number of electron 49.9999958 magnetization augmentation part 2.0381262 magnetization Broyden mixing: rms(total) = 0.10591E-01 rms(broyden)= 0.10583E-01 rms(prec ) = 0.23138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 2.6541 2.6541 0.9682 1.1512 1.1512 1.1205 1.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2923.79037706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29825125 PAW double counting = 5679.32605885 -5617.85237477 entropy T*S EENTRO = 0.02020843 eigenvalues EBANDS = -565.85834957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31715457 eV energy without entropy = -90.33736300 energy(sigma->0) = -90.32389071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3339641E-02 (-0.1146400E-03) number of electron 49.9999958 magnetization augmentation part 2.0387315 magnetization Broyden mixing: rms(total) = 0.86243E-02 rms(broyden)= 0.86238E-02 rms(prec ) = 0.15557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 3.5889 2.5558 2.0206 0.9204 1.0882 1.0882 1.1416 1.1416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2924.99979809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28158098 PAW double counting = 5653.65620817 -5592.17405283 entropy T*S EENTRO = 0.02050769 eigenvalues EBANDS = -564.64436841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32049421 eV energy without entropy = -90.34100190 energy(sigma->0) = -90.32733011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.3033520E-02 (-0.1506986E-03) number of electron 49.9999958 magnetization augmentation part 2.0371775 magnetization Broyden mixing: rms(total) = 0.49993E-02 rms(broyden)= 0.49957E-02 rms(prec ) = 0.86052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8278 4.9549 2.6946 2.2434 0.9341 1.1012 1.1691 1.1691 1.0919 1.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.50396201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31702316 PAW double counting = 5667.71432608 -5606.23408847 entropy T*S EENTRO = 0.02083765 eigenvalues EBANDS = -563.17709244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32352773 eV energy without entropy = -90.34436539 energy(sigma->0) = -90.33047362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2883035E-02 (-0.6444764E-04) number of electron 49.9999958 magnetization augmentation part 2.0358380 magnetization Broyden mixing: rms(total) = 0.39155E-02 rms(broyden)= 0.39130E-02 rms(prec ) = 0.56867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7919 5.3194 2.7031 2.2686 1.4706 1.1161 1.1161 1.0875 1.0875 0.8988 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2927.01838816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32705591 PAW double counting = 5670.97449391 -5609.49737926 entropy T*S EENTRO = 0.02080856 eigenvalues EBANDS = -562.67243002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32641077 eV energy without entropy = -90.34721933 energy(sigma->0) = -90.33334695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1329280E-02 (-0.4381599E-04) number of electron 49.9999958 magnetization augmentation part 2.0371257 magnetization Broyden mixing: rms(total) = 0.30790E-02 rms(broyden)= 0.30769E-02 rms(prec ) = 0.43607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8833 6.1925 2.9985 2.5356 1.7082 1.0398 1.0398 0.9047 1.1194 1.1194 1.0294 1.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.97891189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31658101 PAW double counting = 5667.05591180 -5605.57488354 entropy T*S EENTRO = 0.02079955 eigenvalues EBANDS = -562.70666527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32774005 eV energy without entropy = -90.34853960 energy(sigma->0) = -90.33467323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.7151506E-03 (-0.1824167E-04) number of electron 49.9999958 magnetization augmentation part 2.0374358 magnetization Broyden mixing: rms(total) = 0.16147E-02 rms(broyden)= 0.16134E-02 rms(prec ) = 0.22245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8392 6.5361 3.0623 2.5193 2.0315 1.0397 1.0397 1.1077 1.1077 1.0127 0.9024 0.8557 0.8557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2927.02357486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31552164 PAW double counting = 5668.65289294 -5607.17158186 entropy T*S EENTRO = 0.02089623 eigenvalues EBANDS = -562.66203758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32845520 eV energy without entropy = -90.34935143 energy(sigma->0) = -90.33542061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2248774E-03 (-0.6598811E-05) number of electron 49.9999958 magnetization augmentation part 2.0374126 magnetization Broyden mixing: rms(total) = 0.15326E-02 rms(broyden)= 0.15321E-02 rms(prec ) = 0.19797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 7.0336 3.5695 2.5727 2.2328 1.4062 1.1225 1.1225 1.0773 1.0773 0.9145 0.8556 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.97634209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31223307 PAW double counting = 5667.70430605 -5606.22254580 entropy T*S EENTRO = 0.02088022 eigenvalues EBANDS = -562.70663981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32868007 eV energy without entropy = -90.34956030 energy(sigma->0) = -90.33564015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1924182E-03 (-0.3368878E-05) number of electron 49.9999958 magnetization augmentation part 2.0370869 magnetization Broyden mixing: rms(total) = 0.68056E-03 rms(broyden)= 0.67992E-03 rms(prec ) = 0.92238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9011 7.2567 3.8672 2.6925 2.3880 1.5908 1.0570 1.0570 0.9301 1.0111 1.0111 0.9887 0.9887 0.8882 0.8882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.98779298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31318337 PAW double counting = 5668.82771247 -5607.34657242 entropy T*S EENTRO = 0.02083900 eigenvalues EBANDS = -562.69567022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32887249 eV energy without entropy = -90.34971149 energy(sigma->0) = -90.33581882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7430709E-04 (-0.9693510E-06) number of electron 49.9999958 magnetization augmentation part 2.0370516 magnetization Broyden mixing: rms(total) = 0.37044E-03 rms(broyden)= 0.37031E-03 rms(prec ) = 0.49344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9424 7.5636 4.3520 2.7813 2.4835 1.7800 1.1134 1.1134 0.8937 0.8937 1.1492 1.1492 1.0674 1.0674 0.9391 0.7890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.97597896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31294175 PAW double counting = 5668.74085488 -5607.25985045 entropy T*S EENTRO = 0.02083740 eigenvalues EBANDS = -562.70717970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32894680 eV energy without entropy = -90.34978419 energy(sigma->0) = -90.33589260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.3214334E-04 (-0.8668359E-06) number of electron 49.9999958 magnetization augmentation part 2.0370209 magnetization Broyden mixing: rms(total) = 0.36177E-03 rms(broyden)= 0.36153E-03 rms(prec ) = 0.46602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8738 7.7046 4.3899 2.7072 2.4337 1.8093 0.9102 0.9102 1.1073 1.1073 1.1119 1.1119 1.2086 0.9570 0.9570 0.7777 0.7777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.97522687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31321742 PAW double counting = 5668.84183530 -5607.36111774 entropy T*S EENTRO = 0.02084181 eigenvalues EBANDS = -562.70795715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32897894 eV energy without entropy = -90.34982076 energy(sigma->0) = -90.33592621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3561550E-05 (-0.1228096E-06) number of electron 49.9999958 magnetization augmentation part 2.0370209 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 956.90427710 -Hartree energ DENC = -2926.97634797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31328859 PAW double counting = 5668.90383840 -5607.42318663 entropy T*S EENTRO = 0.02084461 eigenvalues EBANDS = -562.70684780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32898250 eV energy without entropy = -90.34982712 energy(sigma->0) = -90.33593071 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6812 2 -79.7979 3 -79.5949 4 -79.4874 5 -93.1029 6 -93.2010 7 -92.9205 8 -92.9478 9 -39.6434 10 -39.6483 11 -39.7153 12 -39.7306 13 -39.5005 14 -39.4767 15 -40.0341 16 -39.8371 17 -39.7949 18 -43.7061 E-fermi : -5.7489 XC(G=0): -2.6321 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1811 2.00000 2 -23.9375 2.00000 3 -23.6564 2.00000 4 -23.3113 2.00000 5 -14.0646 2.00000 6 -13.4643 2.00000 7 -12.4631 2.00000 8 -11.4441 2.00000 9 -10.6061 2.00000 10 -9.7604 2.00000 11 -9.6795 2.00000 12 -9.2646 2.00000 13 -8.8433 2.00000 14 -8.8257 2.00000 15 -8.4616 2.00000 16 -7.9881 2.00000 17 -7.9191 2.00000 18 -7.7484 2.00000 19 -7.1720 2.00000 20 -6.9448 2.00000 21 -6.6580 2.00000 22 -6.5948 2.00000 23 -6.3608 2.00013 24 -6.0880 2.03750 25 -5.9021 1.96178 26 -0.1160 0.00000 27 0.0768 0.00000 28 0.3797 0.00000 29 0.6305 0.00000 30 0.7490 0.00000 31 1.3380 0.00000 32 1.3645 0.00000 33 1.5241 0.00000 34 1.5303 0.00000 35 1.7983 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1816 2.00000 2 -23.9379 2.00000 3 -23.6569 2.00000 4 -23.3118 2.00000 5 -14.0648 2.00000 6 -13.4646 2.00000 7 -12.4637 2.00000 8 -11.4440 2.00000 9 -10.6067 2.00000 10 -9.7601 2.00000 11 -9.6786 2.00000 12 -9.2660 2.00000 13 -8.8446 2.00000 14 -8.8274 2.00000 15 -8.4618 2.00000 16 -7.9900 2.00000 17 -7.9176 2.00000 18 -7.7468 2.00000 19 -7.1739 2.00000 20 -6.9471 2.00000 21 -6.6617 2.00000 22 -6.5940 2.00000 23 -6.3620 2.00013 24 -6.0874 2.03772 25 -5.9055 1.97110 26 -0.0432 0.00000 27 0.2954 0.00000 28 0.3778 0.00000 29 0.5788 0.00000 30 0.8208 0.00000 31 0.9469 0.00000 32 1.2389 0.00000 33 1.4042 0.00000 34 1.5361 0.00000 35 1.6763 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3109.85004 -183.21703 88.35518 154.26337 733.46041 n-local 16.50784 16.11062 16.89947 0.56294 -1.33724 -0.24367 augment 7.44944 6.26274 7.96650 -0.57845 0.57685 0.57460 Kinetic 751.58690 718.18460 763.45913 -7.72218 8.43449 12.83838 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.9672849 -3.0786890 -3.5420786 -0.5231183 0.3492791 -0.2658315 in kB -6.3562940 -4.9326058 -5.6750381 -0.8381283 0.5596071 -0.4259092 external PRESSURE = -5.6546459 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.539E+02 0.182E+03 0.812E+02 0.567E+02 -.199E+03 -.915E+02 -.268E+01 0.169E+02 0.104E+02 0.334E-04 -.145E-02 -.659E-03 -.826E+02 -.700E+02 -.130E+02 0.724E+02 0.692E+02 0.289E+02 0.102E+02 0.782E+00 -.159E+02 -.662E-04 0.251E-03 -.244E-03 0.855E+02 0.664E+02 -.141E+03 -.870E+02 -.697E+02 0.153E+03 0.157E+01 0.332E+01 -.116E+02 -.140E-03 -.323E-03 0.117E-02 0.165E+03 -.100E+03 0.953E+02 -.200E+03 0.879E+02 -.108E+03 0.347E+02 0.124E+02 0.127E+02 -.409E-03 -.968E-04 -.349E-03 0.879E+02 0.156E+03 -.645E+01 -.902E+02 -.159E+03 0.637E+01 0.237E+01 0.264E+01 0.618E-01 0.471E-03 0.567E-03 0.428E-03 -.162E+03 0.647E+02 0.527E+02 0.166E+03 -.649E+02 -.540E+02 -.333E+01 0.204E-01 0.124E+01 -.273E-03 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3.27069 2.26472 5.63439 0.125556 0.024540 -0.020854 6.00800 3.42289 4.66118 -0.136817 -0.097188 -0.054389 2.48137 5.21614 6.64928 0.113556 0.061471 -0.143728 5.58909 6.52639 4.40521 0.254918 0.191725 -0.132572 3.38984 1.15640 6.62382 -0.028729 0.047863 -0.002947 2.24795 1.96651 4.59873 -0.020097 -0.033271 -0.044822 6.45340 3.32627 3.24274 0.055166 -0.138286 0.038558 7.08888 3.10980 5.64300 -0.079594 -0.068506 -0.095355 1.33625 5.22083 7.59404 0.016394 0.069528 -0.006210 3.69154 5.95826 7.14452 -0.227886 -0.185461 0.068589 4.67594 7.29042 5.30997 0.042319 0.105327 -0.110322 5.14109 6.67077 2.97897 -0.044999 -0.087053 0.143774 6.99280 7.05145 4.48919 -0.172552 0.003223 0.073249 2.62502 6.60065 4.87756 -0.286990 -0.288317 0.111156 ----------------------------------------------------------------------------------- total drift: -0.020331 -0.009426 -0.004838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3289825042 eV energy without entropy= -90.3498271186 energy(sigma->0) = -90.33593071 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.968 0.005 4.209 2 1.235 2.977 0.005 4.217 3 1.232 2.985 0.004 4.221 4 1.247 2.932 0.010 4.189 5 0.671 0.954 0.309 1.933 6 0.672 0.954 0.304 1.929 7 0.673 0.952 0.294 1.918 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.151 0.001 0.000 0.151 15 0.151 0.001 0.000 0.151 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.150 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.16 15.71 1.14 26.01 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.863 User time (sec): 159.127 System time (sec): 0.736 Elapsed time (sec): 160.013 Maximum memory used (kb): 893972. Average memory used (kb): N/A Minor page faults: 116404 Major page faults: 0 Voluntary context switches: 2733